(3aR,6aS)-2-(cyclopropylmethyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

C19H22F4N2O3 — CID 127022472

IUPAC(3aR,6aS)-2-(cyclopropylmethyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(CC3CC3)C[C@H]2CN1Cc1cccc(F)c1
InChIInChI=1S/C17H21FN2O.C2HF3O2/c18-15-3-1-2-13(6-15)8-20-10-14-9-19(7-12-4-5-12)11-16(14)17(20)21;3-2(4,5)1(6)7/h1-3,6,12,14,16H,4-5,7-11H2;(H,6,7)/t14-,16-;/m0./s1
InChIKeyNFJPPPZHUXAKQJ-DMLYUBSXSA-N
MW402.39 g/mol
LogP2.76
Rot. Bonds4

About (3aR,6aS)-2-(cyclopropylmethyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-2-(cyclopropylmethyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 127022472) has the molecular formula C19H22F4N2O3 and a molecular weight of 402.39 g/mol. Its IUPAC name is (3aR,6aS)-2-(cyclopropylmethyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-2-(cyclopropylmethyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID127022472
Molecular FormulaC19H22F4N2O3
Molecular Weight402.39 g/mol
Exact Mass402.16
IUPAC Name(3aR,6aS)-2-(cyclopropylmethyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(CC3CC3)C[C@H]2CN1Cc1cccc(F)c1
InChIInChI=1S/C17H21FN2O.C2HF3O2/c18-15-3-1-2-13(6-15)8-20-10-14-9-19(7-12-4-5-12)11-16(14)17(20)21;3-2(4,5)1(6)7/h1-3,6,12,14,16H,4-5,7-11H2;(H,6,7)/t14-,16-;/m0./s1
InChIKeyNFJPPPZHUXAKQJ-DMLYUBSXSA-N
XLogP2.76
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(cyclopropylmethyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-2-(cyclopropylmethyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 127022472) is (3aR,6aS)-2-(cyclopropylmethyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-2-(cyclopropylmethyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-2-(cyclopropylmethyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1[C@H]2CN(CC3CC3)C[C@H]2CN1Cc1cccc(F)c1.
What is the InChIKey of (3aR,6aS)-2-(cyclopropylmethyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is NFJPPPZHUXAKQJ-DMLYUBSXSA-N. The full InChI is InChI=1S/C17H21FN2O.C2HF3O2/c18-15-3-1-2-13(6-15)8-20-10-14-9-19(7-12-4-5-12)11-16(14)17(20)21;3-2(4,5)1(6)7/h1-3,6,12,14,16H,4-5,7-11H2;(H,6,7)/t14-,16-;/m0./s1.
What are the key properties of (3aR,6aS)-2-(cyclopropylmethyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-2-(cyclopropylmethyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 402.39 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(cyclopropylmethyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).